Abstract
The formyl cation (HCO+) is an intermediate involved in electrophilic formylation reactions of aromatic compounds. We have employed ab initio molecular dynamics simulation to investigate free energy profiles along several possible reaction paths for CO in the SbF5/HF superacid solution for different concentrations of SbF5. The formation of the HCO+ cation is optimally favored in the 1:1 SbF5/HF solution. However, no evidence has been found for the presence of either the isoformyl cation, COH+, or the protoformyl dication, HCOH2+. A novel mechanism for the experimentally observed fast proton exchange in the system CO in 1:1 SbF5/HF is proposed.
| Original language | English |
|---|---|
| Pages (from-to) | 8212-8219 |
| Number of pages | 8 |
| Journal | Journal of Physical Chemistry B |
| Volume | 105 |
| Issue number | 34 |
| DOIs | |
| Publication status | Published - Aug 30 2001 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
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Cite this
Raugei, S., & Klein, M. L. (2001). Ab initio molecular dynamics investigation of the formyl cation in the superacid SbF5/HF. Journal of Physical Chemistry B, 105(34), 8212-8219. https://doi.org/10.1021/jp0106855